USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.0227 F(o=-1.2,f=-0.023) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.173 -4.031 -4.576 1.00 0.00 C HETATM 2 O ACE A 0 3.141 -4.439 -4.045 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.343 -2.556 -4.928 1.00 0.00 C HETATM 0 H1 ACE A 0 5.205 -2.152 -4.397 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.498 -2.454 -6.002 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.448 -2.007 -4.637 1.00 0.00 H new ATOM 7 N LEU A 1 5.196 -4.822 -4.882 1.00 0.00 N ATOM 8 CA LEU A 1 5.162 -6.254 -4.604 1.00 0.00 C ATOM 9 C LEU A 1 5.060 -6.517 -3.103 1.00 0.00 C ATOM 10 O LEU A 1 4.313 -7.393 -2.667 1.00 0.00 O ATOM 11 CB LEU A 1 6.438 -6.906 -5.144 1.00 0.00 C ATOM 12 CG LEU A 1 6.427 -6.887 -6.680 1.00 0.00 C ATOM 13 CD1 LEU A 1 7.824 -7.246 -7.198 1.00 0.00 C ATOM 14 CD2 LEU A 1 5.392 -7.892 -7.231 1.00 0.00 C ATOM 0 H LEU A 1 6.057 -4.497 -5.322 1.00 0.00 H new ATOM 0 HA LEU A 1 4.285 -6.680 -5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.314 -6.374 -4.772 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.512 -7.933 -4.785 1.00 0.00 H new ATOM 0 HG LEU A 1 6.151 -5.889 -7.019 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.822 -7.234 -8.288 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.547 -6.519 -6.828 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.098 -8.241 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.401 -7.862 -8.321 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.645 -8.897 -6.893 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.399 -7.627 -6.869 1.00 0.00 H new ATOM 26 N GLY A 2 5.827 -5.763 -2.318 1.00 0.00 N ATOM 27 CA GLY A 2 5.833 -5.927 -0.861 1.00 0.00 C ATOM 28 C GLY A 2 5.796 -4.587 -0.141 1.00 0.00 C ATOM 29 O GLY A 2 5.594 -4.528 1.072 1.00 0.00 O ATOM 0 H GLY A 2 6.452 -5.034 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.974 -6.526 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.725 -6.476 -0.561 1.00 0.00 H new ATOM 33 N LEU A 3 6.010 -3.517 -0.886 1.00 0.00 N ATOM 34 CA LEU A 3 6.020 -2.185 -0.303 1.00 0.00 C ATOM 35 C LEU A 3 4.619 -1.766 0.137 1.00 0.00 C ATOM 36 O LEU A 3 4.463 -0.906 1.004 1.00 0.00 O ATOM 37 CB LEU A 3 6.572 -1.184 -1.315 1.00 0.00 C ATOM 38 CG LEU A 3 8.016 -1.564 -1.677 1.00 0.00 C ATOM 39 CD1 LEU A 3 8.511 -0.635 -2.791 1.00 0.00 C ATOM 40 CD2 LEU A 3 8.933 -1.435 -0.441 1.00 0.00 C ATOM 0 H LEU A 3 6.179 -3.543 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 3 6.660 -2.201 0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.951 -1.177 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.543 -0.177 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 3 8.042 -2.599 -2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.536 -0.897 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.871 -0.744 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.478 0.398 -2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.952 -1.708 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.917 -0.406 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.578 -2.100 0.346 1.00 0.00 H new ATOM 52 N LEU A 4 3.603 -2.379 -0.461 1.00 0.00 N ATOM 53 CA LEU A 4 2.221 -2.061 -0.114 1.00 0.00 C ATOM 54 C LEU A 4 1.952 -2.403 1.346 1.00 0.00 C ATOM 55 O LEU A 4 1.280 -1.656 2.058 1.00 0.00 O ATOM 56 CB LEU A 4 1.263 -2.861 -1.000 1.00 0.00 C ATOM 57 CG LEU A 4 1.364 -2.387 -2.453 1.00 0.00 C ATOM 58 CD1 LEU A 4 0.562 -3.341 -3.343 1.00 0.00 C ATOM 59 CD2 LEU A 4 0.816 -0.951 -2.597 1.00 0.00 C ATOM 0 H LEU A 4 3.708 -3.093 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 4 2.062 -0.994 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.501 -3.923 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.240 -2.743 -0.642 1.00 0.00 H new ATOM 0 HG LEU A 4 2.411 -2.385 -2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.627 -3.012 -4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.968 -4.349 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.481 -3.342 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.897 -0.633 -3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.230 -0.928 -2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.394 -0.276 -1.965 1.00 0.00 H new ATOM 71 N SER A 5 2.478 -3.542 1.779 1.00 0.00 N ATOM 72 CA SER A 5 2.292 -3.993 3.153 1.00 0.00 C ATOM 73 C SER A 5 3.230 -3.251 4.102 1.00 0.00 C ATOM 74 O SER A 5 3.197 -3.466 5.314 1.00 0.00 O ATOM 75 CB SER A 5 2.549 -5.497 3.242 1.00 0.00 C ATOM 76 OG SER A 5 1.517 -6.188 2.553 1.00 0.00 O ATOM 0 H SER A 5 3.036 -4.170 1.200 1.00 0.00 H new ATOM 0 HA SER A 5 1.265 -3.780 3.449 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.519 -5.739 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.580 -5.812 4.285 1.00 0.00 H new ATOM 0 HG SER A 5 1.678 -7.153 2.606 1.00 0.00 H new ATOM 82 N TYR A 6 4.069 -2.388 3.541 1.00 0.00 N ATOM 83 CA TYR A 6 5.020 -1.624 4.344 1.00 0.00 C ATOM 84 C TYR A 6 4.282 -0.772 5.370 1.00 0.00 C ATOM 85 O TYR A 6 4.653 -0.733 6.543 1.00 0.00 O ATOM 86 CB TYR A 6 5.843 -0.712 3.436 1.00 0.00 C ATOM 87 CG TYR A 6 7.023 -0.158 4.196 1.00 0.00 C ATOM 88 CD1 TYR A 6 6.861 0.934 5.058 1.00 0.00 C ATOM 89 CD2 TYR A 6 8.289 -0.730 4.024 1.00 0.00 C ATOM 90 CE1 TYR A 6 7.966 1.449 5.749 1.00 0.00 C ATOM 91 CE2 TYR A 6 9.392 -0.217 4.713 1.00 0.00 C ATOM 92 CZ TYR A 6 9.231 0.872 5.577 1.00 0.00 C ATOM 93 OH TYR A 6 10.319 1.380 6.257 1.00 0.00 O ATOM 0 H TYR A 6 4.111 -2.199 2.539 1.00 0.00 H new ATOM 0 HA TYR A 6 5.677 -2.321 4.863 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.189 -1.268 2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.222 0.104 3.067 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.886 1.379 5.190 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.414 -1.570 3.357 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.842 2.291 6.414 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.367 -0.661 4.579 1.00 0.00 H new ATOM 0 HH TYR A 6 11.119 0.864 6.025 1.00 0.00 H new ATOM 103 N GLY A 7 3.238 -0.085 4.914 1.00 0.00 N ATOM 104 CA GLY A 7 2.451 0.772 5.794 1.00 0.00 C ATOM 105 C GLY A 7 1.704 1.831 4.989 1.00 0.00 C ATOM 106 O GLY A 7 1.817 3.027 5.255 1.00 0.00 O ATOM 0 H GLY A 7 2.919 -0.105 3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.740 0.168 6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.105 1.254 6.520 1.00 0.00 H new ATOM 110 N ALA A 8 0.943 1.378 3.997 1.00 0.00 N ATOM 111 CA ALA A 8 0.179 2.286 3.148 1.00 0.00 C ATOM 112 C ALA A 8 -0.869 3.047 3.960 1.00 0.00 C ATOM 113 O ALA A 8 -1.307 4.126 3.561 1.00 0.00 O ATOM 114 CB ALA A 8 -0.513 1.498 2.034 1.00 0.00 C ATOM 0 H ALA A 8 0.839 0.391 3.762 1.00 0.00 H new ATOM 0 HA ALA A 8 0.872 3.007 2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.082 2.182 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.237 0.987 1.430 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.188 0.763 2.473 1.00 0.00 H new ATOM 120 N GLY A 9 -1.278 2.473 5.092 1.00 0.00 N ATOM 121 CA GLY A 9 -2.287 3.097 5.948 1.00 0.00 C ATOM 122 C GLY A 9 -1.773 3.248 7.372 1.00 0.00 C ATOM 123 O GLY A 9 -2.184 4.156 8.094 1.00 0.00 O ATOM 0 H GLY A 9 -0.927 1.579 5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.554 4.075 5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.194 2.493 5.947 1.00 0.00 H new ATOM 127 N VAL A 10 -0.876 2.355 7.772 1.00 0.00 N ATOM 128 CA VAL A 10 -0.323 2.410 9.117 1.00 0.00 C ATOM 129 C VAL A 10 -1.450 2.530 10.141 1.00 0.00 C ATOM 130 O VAL A 10 -1.237 2.975 11.270 1.00 0.00 O ATOM 131 CB VAL A 10 0.627 3.611 9.229 1.00 0.00 C ATOM 132 CG1 VAL A 10 1.638 3.380 10.359 1.00 0.00 C ATOM 133 CG2 VAL A 10 1.379 3.780 7.908 1.00 0.00 C ATOM 0 H VAL A 10 -0.521 1.594 7.193 1.00 0.00 H new ATOM 0 HA VAL A 10 0.232 1.494 9.318 1.00 0.00 H new ATOM 0 HB VAL A 10 0.047 4.508 9.447 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.307 4.238 10.430 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.107 3.255 11.303 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.220 2.483 10.149 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.056 4.632 7.981 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.953 2.877 7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.665 3.952 7.102 1.00 0.00 H new ATOM 143 N ALA A 11 -2.649 2.127 9.731 1.00 0.00 N ATOM 144 CA ALA A 11 -3.814 2.189 10.605 1.00 0.00 C ATOM 145 C ALA A 11 -3.783 1.048 11.620 1.00 0.00 C ATOM 146 O ALA A 11 -4.704 0.892 12.423 1.00 0.00 O ATOM 147 CB ALA A 11 -5.089 2.086 9.767 1.00 0.00 C ATOM 0 H ALA A 11 -2.838 1.755 8.800 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.798 3.138 11.140 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.959 2.132 10.422 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.125 2.912 9.056 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.093 1.140 9.225 1.00 0.00 H new ATOM 153 N SER A 12 -2.725 0.243 11.564 1.00 0.00 N ATOM 154 CA SER A 12 -2.588 -0.899 12.466 1.00 0.00 C ATOM 155 C SER A 12 -2.149 -0.479 13.868 1.00 0.00 C ATOM 156 O SER A 12 -2.126 -1.305 14.781 1.00 0.00 O ATOM 157 CB SER A 12 -1.572 -1.886 11.892 1.00 0.00 C ATOM 158 OG SER A 12 -2.071 -2.415 10.671 1.00 0.00 O ATOM 0 H SER A 12 -1.953 0.359 10.907 1.00 0.00 H new ATOM 0 HA SER A 12 -3.568 -1.368 12.552 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.618 -1.387 11.723 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.388 -2.692 12.603 1.00 0.00 H new ATOM 0 HG SER A 12 -1.421 -3.047 10.299 1.00 0.00 H new ATOM 164 N LEU A 13 -1.793 0.799 14.044 1.00 0.00 N ATOM 165 CA LEU A 13 -1.351 1.300 15.358 1.00 0.00 C ATOM 166 C LEU A 13 -2.389 2.269 15.962 1.00 0.00 C ATOM 167 O LEU A 13 -2.804 2.089 17.107 1.00 0.00 O ATOM 168 CB LEU A 13 0.037 1.993 15.220 1.00 0.00 C ATOM 169 CG LEU A 13 1.136 1.211 15.965 1.00 0.00 C ATOM 170 CD1 LEU A 13 1.483 -0.058 15.184 1.00 0.00 C ATOM 171 CD2 LEU A 13 2.383 2.089 16.086 1.00 0.00 C ATOM 0 H LEU A 13 -1.801 1.501 13.304 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.257 0.453 16.038 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.300 2.076 14.165 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.021 3.007 15.615 1.00 0.00 H new ATOM 0 HG LEU A 13 0.779 0.938 16.958 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.260 -0.609 15.713 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.594 -0.682 15.091 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.842 0.213 14.191 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.164 1.541 16.612 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.736 2.358 15.091 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.138 2.994 16.641 1.00 0.00 H new ATOM 183 N PRO A 14 -2.812 3.284 15.238 1.00 0.00 N ATOM 184 CA PRO A 14 -3.810 4.270 15.759 1.00 0.00 C ATOM 185 C PRO A 14 -5.054 3.596 16.346 1.00 0.00 C ATOM 186 O PRO A 14 -5.519 3.974 17.419 1.00 0.00 O ATOM 187 CB PRO A 14 -4.175 5.105 14.521 1.00 0.00 C ATOM 188 CG PRO A 14 -2.985 5.004 13.624 1.00 0.00 C ATOM 189 CD PRO A 14 -2.388 3.616 13.869 1.00 0.00 C ATOM 0 HA PRO A 14 -3.403 4.862 16.579 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.070 4.719 14.034 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.380 6.141 14.790 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.272 5.126 12.580 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.260 5.786 13.849 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.760 2.888 13.148 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.302 3.627 13.779 1.00 0.00 H new ATOM 197 N LEU A 15 -5.584 2.600 15.644 1.00 0.00 N ATOM 198 CA LEU A 15 -6.769 1.898 16.130 1.00 0.00 C ATOM 199 C LEU A 15 -6.454 1.196 17.444 1.00 0.00 C ATOM 200 O LEU A 15 -7.243 1.235 18.388 1.00 0.00 O ATOM 201 CB LEU A 15 -7.237 0.867 15.100 1.00 0.00 C ATOM 202 CG LEU A 15 -7.813 1.566 13.858 1.00 0.00 C ATOM 203 CD1 LEU A 15 -7.973 0.532 12.739 1.00 0.00 C ATOM 204 CD2 LEU A 15 -9.185 2.192 14.176 1.00 0.00 C ATOM 0 H LEU A 15 -5.221 2.264 14.752 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.563 2.627 16.289 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.402 0.229 14.810 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.994 0.220 15.543 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.133 2.359 13.547 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.381 1.016 11.852 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.001 0.099 12.502 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.651 -0.256 13.066 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.577 2.682 13.285 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.876 1.411 14.494 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.074 2.926 14.974 1.00 0.00 H new ATOM 216 N LEU A 16 -5.291 0.560 17.497 1.00 0.00 N ATOM 217 CA LEU A 16 -4.868 -0.142 18.700 1.00 0.00 C ATOM 218 C LEU A 16 -4.679 0.851 19.841 1.00 0.00 C ATOM 219 O LEU A 16 -5.025 0.572 20.989 1.00 0.00 O ATOM 220 CB LEU A 16 -3.554 -0.887 18.433 1.00 0.00 C ATOM 221 CG LEU A 16 -3.842 -2.201 17.700 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.570 -1.905 16.380 1.00 0.00 C ATOM 223 CD2 LEU A 16 -2.518 -2.915 17.410 1.00 0.00 C ATOM 0 H LEU A 16 -4.627 0.516 16.724 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.636 -0.863 18.980 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.888 -0.265 17.835 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.042 -1.089 19.374 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.472 -2.838 18.321 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.774 -2.841 15.859 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.510 -1.394 16.589 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.943 -1.270 15.753 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.716 -3.851 16.888 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.890 -2.278 16.787 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.004 -3.124 18.348 1.00 0.00 H new ATOM 235 N ASN A 17 -4.121 2.013 19.513 1.00 0.00 N ATOM 236 CA ASN A 17 -3.880 3.043 20.516 1.00 0.00 C ATOM 237 C ASN A 17 -5.198 3.501 21.134 1.00 0.00 C ATOM 238 O ASN A 17 -5.283 3.704 22.346 1.00 0.00 O ATOM 239 CB ASN A 17 -3.176 4.239 19.872 1.00 0.00 C ATOM 240 CG ASN A 17 -1.747 3.871 19.474 1.00 0.00 C ATOM 241 OD1 ASN A 17 -1.083 2.990 20.171 1.00 0.00 O flip ATOM 242 ND2 ASN A 17 -1.220 4.408 18.499 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.830 2.263 18.568 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.247 2.626 21.299 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.732 4.565 18.993 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.161 5.077 20.568 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.739 5.097 17.954 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.265 4.164 18.237 1.00 0.00 H new ATOM 249 N VAL A 18 -6.221 3.661 20.303 1.00 0.00 N ATOM 250 CA VAL A 18 -7.526 4.089 20.796 1.00 0.00 C ATOM 251 C VAL A 18 -8.118 3.022 21.712 1.00 0.00 C ATOM 252 O VAL A 18 -8.604 3.324 22.801 1.00 0.00 O ATOM 253 CB VAL A 18 -8.468 4.351 19.617 1.00 0.00 C ATOM 254 CG1 VAL A 18 -9.873 4.666 20.138 1.00 0.00 C ATOM 255 CG2 VAL A 18 -7.945 5.542 18.810 1.00 0.00 C ATOM 0 H VAL A 18 -6.175 3.503 19.296 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.404 5.011 21.365 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.511 3.466 18.982 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.540 4.852 19.296 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.245 3.820 20.716 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.836 5.551 20.773 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.612 5.733 17.969 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.904 6.424 19.449 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.946 5.318 18.437 1.00 0.00 H new ATOM 265 N ILE A 19 -8.062 1.772 21.264 1.00 0.00 N ATOM 266 CA ILE A 19 -8.582 0.660 22.051 1.00 0.00 C ATOM 267 C ILE A 19 -7.768 0.507 23.330 1.00 0.00 C ATOM 268 O ILE A 19 -8.315 0.311 24.414 1.00 0.00 O ATOM 269 CB ILE A 19 -8.510 -0.633 21.232 1.00 0.00 C ATOM 270 CG1 ILE A 19 -9.474 -0.532 20.049 1.00 0.00 C ATOM 271 CG2 ILE A 19 -8.913 -1.820 22.109 1.00 0.00 C ATOM 272 CD1 ILE A 19 -9.182 -1.655 19.051 1.00 0.00 C ATOM 0 H ILE A 19 -7.664 1.504 20.364 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.621 0.861 22.311 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.492 -0.778 20.870 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.504 -0.602 20.399 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -9.368 0.437 19.562 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.861 -2.738 21.524 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.234 -1.892 22.959 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.932 -1.677 22.470 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.870 -1.581 18.209 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.157 -1.565 18.691 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -9.311 -2.620 19.541 1.00 0.00 H new ATOM 284 N ALA A 20 -6.450 0.604 23.187 1.00 0.00 N ATOM 285 CA ALA A 20 -5.552 0.482 24.328 1.00 0.00 C ATOM 286 C ALA A 20 -5.582 1.758 25.161 1.00 0.00 C ATOM 287 O ALA A 20 -5.352 1.722 26.370 1.00 0.00 O ATOM 288 CB ALA A 20 -4.126 0.223 23.840 1.00 0.00 C ATOM 0 H ALA A 20 -5.982 0.766 22.295 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.882 -0.353 24.946 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.459 0.133 24.697 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.101 -0.701 23.262 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.800 1.052 23.212 1.00 0.00 H new HETATM 294 N NH2 A 21 -5.857 2.893 24.582 1.00 0.00 N TER 297 NH2 A 21